Chemical ID: 7118211

c1cc(cc(c1)N(=O)=O)C(=O)N2CCN(CC2)CC(=O)O
Chemical ID:
7118211
Name [?]:
2-[4-(3-nitrobenzoyl)piperazin-1-yl]acetic acid
SMILES [?]:
c1cc(cc(c1)N(=O)=O)C(=O)N2CCN(CC2)CC(=O)O
InChi [?]:
InChI=1/C13H15N3O5/c17-12(18)9-14-4-6-15(7-5-14)13(19)10-2-1-3-11(8-10)16(20)21/h1-3,8H,4-7,9H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,16,13,17,4,18,3,5,19,10,15,12,7,20,21,11,8,9/E:(4,5)(6,7)(17,18)(20,21)/CRV:16.5/rA:21nCCCCCCNOOCONCCNCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s3;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15N3O5
All Atoms:36
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:3.0447
Area:479.347
Solvation:-8.93898
Coulombic:-58.9453
Bond Count [?]
All:22
Single:15
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:293.275
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:0.49
LogP (Chemaxon):-2.18

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